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Simvastatin, tms derivative

View entire compound with spectra: 1 NMR

Simvastatin, tms derivative
SpectraBase Compound ID CHEtuWaO9zN
InChI InChI=1S/C28H46O5Si/c1-9-28(4,5)27(30)32-24-15-18(2)14-20-11-10-19(3)23(26(20)24)13-12-21-16-22(17-25(29)31-21)33-34(6,7)8/h10-11,14,18-19,21-24,26H,9,12-13,15-17H2,1-8H3
InChIKey SUEDSISDIUMYSI-UHFFFAOYSA-N
Mol Weight 490.8 g/mol
Molecular Formula C28H46O5Si
Exact Mass 490.311451 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DwUWEEMrm8f
Name Simvastatin, tms derivative
Comments Computed using HOSE algorithm
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Exact Mass 490.311451111 u
Formula C28H46O5Si
InChI InChI=1S/C28H46O5Si/c1-9-28(4,5)27(30)32-24-15-18(2)14-20-11-10-19(3)23(26(20)24)13-12-21-16-22(17-25(29)31-21)33-34(6,7)8/h10-11,14,18-19,21-24,26H,9,12-13,15-17H2,1-8H3
InChIKey SUEDSISDIUMYSI-UHFFFAOYSA-N
Molecular Weight 490.756 g/mol
SMILES C1=2C(C(OC(C(CC)(C)C)=O)CC(C2)C)C(CCC2OC(=O)CC(O[Si](C)(C)C)C2)C(C=C1)C